4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one

C27H32F4N4O2Si — CID 170983597

IUPAC4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
SMILESCC1C(=O)N(c2ccc3c(c2)ncn3COCC[Si](C)(C)C)C1c1c(F)cc(N2CCC(F)(F)C2)cc1F
InChIInChI=1S/C27H32F4N4O2Si/c1-17-25(24-20(28)11-19(12-21(24)29)33-8-7-27(30,31)14-33)35(26(17)36)18-5-6-23-22(13-18)32-15-34(23)16-37-9-10-38(2,3)4/h5-6,11-13,15,17,25H,7-10,14,16H2,1-4H3
InChIKeyLPXRUVLDHMTKQA-UHFFFAOYSA-N
MW548.66 g/mol
LogP6.20
Rot. Bonds8

About 4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one

4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one (PubChem CID 170983597) has the molecular formula C27H32F4N4O2Si and a molecular weight of 548.66 g/mol. Its IUPAC name is 4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one.

Molecular Properties

Compound Name4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
PubChem CID170983597
Molecular FormulaC27H32F4N4O2Si
Molecular Weight548.66 g/mol
Exact Mass548.22
IUPAC Name4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
SMILESCC1C(=O)N(c2ccc3c(c2)ncn3COCC[Si](C)(C)C)C1c1c(F)cc(N2CCC(F)(F)C2)cc1F
InChIInChI=1S/C27H32F4N4O2Si/c1-17-25(24-20(28)11-19(12-21(24)29)33-8-7-27(30,31)14-33)35(26(17)36)18-5-6-23-22(13-18)32-15-34(23)16-37-9-10-38(2,3)4/h5-6,11-13,15,17,25H,7-10,14,16H2,1-4H3
InChIKeyLPXRUVLDHMTKQA-UHFFFAOYSA-N
XLogP6.20
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
The IUPAC name of 4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one (CID 170983597) is 4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one.
What is the SMILES notation for 4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
The canonical SMILES for 4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one is CC1C(=O)N(c2ccc3c(c2)ncn3COCC[Si](C)(C)C)C1c1c(F)cc(N2CCC(F)(F)C2)cc1F.
What is the InChIKey of 4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
The InChIKey is LPXRUVLDHMTKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N4O2Si/c1-17-25(24-20(28)11-19(12-21(24)29)33-8-7-27(30,31)14-33)35(26(17)36)18-5-6-23-22(13-18)32-15-34(23)16-37-9-10-38(2,3)4/h5-6,11-13,15,17,25H,7-10,14,16H2,1-4H3.
What are the key properties of 4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one has a molecular weight of 548.66 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one is sourced from PubChem (CID 170983597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).